ANOMALOUSLY LOW-LYING LOWEST EXCITED TRIPLET-STATE OF SIH2FCH=CH2 - AN ABINITIO MOLECULAR-ORBITAL STUDY

被引：5

作者：

SATO, K

UCHIYAMA, A

IWABUCHI, S

HIRANO, T

KOINUMA, H

机构：

[1] OCHANOMIZU UNIV,FAC SCI,DEPT CHEM,BUNKYO KU,TOKYO 112,JAPAN

[2] TOKYO INST TECHNOL,ENGN MAT RES LAB,YOKOHAMA,KANAGAWA 227,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 192卷 / 04期

关键词：

D O I：

10.1016/0009-2614(92)85489-W

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The anomalously low vertical excitation energy from the ground state to the lowest excited triplet state (T1) is predicted for SiH2FCH=CH, (4.6 eV) by the quantum chemical calculation using ab initio MP3/3-21 + G*//HF/3-21 + G* molecular orbital methods. The steric effect of the fluorine which alters the symmetry of the molecule is considered to be responsible for the low-lying T1 state.

引用

页码：395 / 398

页数：4

共 33 条

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[33] NOVEL 2,4-DISILATHIETANE RING-SYSTEM FROM [2+2]CYCLOADDITION OF 1,1-DIMETHYL-1-SILAETHYLENE, ME2SI=CH2, TO DIMETHYLSILANTHIONE, ME2SI=S - PERTURBATION MOLECULAR-ORBITAL (PMO) STUDY ON REACTIVITY OF INTERMEDIATES WITH A DOUBLE-BONDED SILICON ATOM
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